MMsINC Database Search


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MMsINC code: MMs02376975

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(C(=O)c1ccccc1)CC(NC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C18H17NO4S/c1-23-17(21)15(19-16(20)13-8-4-2-5-9-13)12-24-18(22)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3659 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -5.08627	SlogP: 2.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0636724	Sterimol/B1: 2.44358	Sterimol/B2: 3.60602	Sterimol/B3: 3.70758
Sterimol/B4: 11.3704	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 626.406	Positive charged surface: 355.284	Negative charged surface: 271.122	Volume: 320.375
Hydrophobic surface: 511.986	Hydrophilic surface: 114.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.